A. T. Lee

activity

20242026

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cond-mat.mtrl-sci2026

Revealing Short- and Long-range Li-ion diffusion in Li $_{2}$ MnO $_{3}$ from finite-temperature dynamical mean field theory

Alex Taekyung Lee, Kristin A. Persson, Anh T. Ngo

Li $_{2}$ MnO $_{3}$ is a key component of Li-excess layered cathodes of the form $(1 - x), LiM O_{2} + x, L i_{2} Mn O_{3}$ ( $M$ = Mn, Ni, Co, \dots), yet its role in setting Li-ion…

cond-mat.mtrl-sci2024

Exploring the Coexistence of Spin States in [Fe-(tpy-ph) $_{2}$ ] $^{2 +}$ Complexes on Au(111) using ab initio calculations

Naveen K. Dandu, Alex Taekyung Lee, Sergio Ulloa +3

In this work, we systematically study the electronic structure and stability of spin states of the [Fe-(tpy-ph) $_{2}$ ] $^{2 +}$ molecule in both gas phase and on a Au(111) substrate us…

Revealing Short- and Long-range Li-ion diffusion in Li2​MnO3​ from finite-temperature dynamical mean field theory

Exploring the Coexistence of Spin States in [Fe-(tpy-ph)2​]2+ Complexes on Au(111) using ab initio calculations

Revealing Short- and Long-range Li-ion diffusion in Li $_{2}$ MnO $_{3}$ from finite-temperature dynamical mean field theory

Exploring the Coexistence of Spin States in [Fe-(tpy-ph) $_{2}$ ] $^{2 +}$ Complexes on Au(111) using ab initio calculations